3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride

C21H13Cl3FNO2 — CID 87352750

IUPAC3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride
SMILESCc1ccc(C(=O)Cl)cc1C(=O)c1ccc(Nc2ccc(Cl)cc2F)cc1Cl
InChIInChI=1S/C21H13Cl3FNO2/c1-11-2-3-12(21(24)28)8-16(11)20(27)15-6-5-14(10-17(15)23)26-19-7-4-13(22)9-18(19)25/h2-10,26H,1H3
InChIKeyGEVCDOHZATZMLH-UHFFFAOYSA-N
MW436.70 g/mol
LogP6.79
Rot. Bonds5

About 3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride

3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride (PubChem CID 87352750) has the molecular formula C21H13Cl3FNO2 and a molecular weight of 436.70 g/mol. Its IUPAC name is 3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride.

Molecular Properties

Compound Name3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride
PubChem CID87352750
Molecular FormulaC21H13Cl3FNO2
Molecular Weight436.70 g/mol
Exact Mass435.00
IUPAC Name3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride
SMILESCc1ccc(C(=O)Cl)cc1C(=O)c1ccc(Nc2ccc(Cl)cc2F)cc1Cl
InChIInChI=1S/C21H13Cl3FNO2/c1-11-2-3-12(21(24)28)8-16(11)20(27)15-6-5-14(10-17(15)23)26-19-7-4-13(22)9-18(19)25/h2-10,26H,1H3
InChIKeyGEVCDOHZATZMLH-UHFFFAOYSA-N
XLogP6.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.70
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoyl chloride
CID 87352464
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methyl-N-phenylbenzamide
CID 141106486
3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid
CID 58677585
N-benzyl-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzamide
CID 11409234
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide
CID 58677675
[5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone
CID 143241599
[4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate
CID 67457451
3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 58677587
4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(2-hydroxyethyl)benzamide
CID 58677556
1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea
CID 11167908
[2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone
CID 11633875
4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
CID 55108022

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride?
The IUPAC name of 3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride (CID 87352750) is 3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride.
What is the SMILES notation for 3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride?
The canonical SMILES for 3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride is Cc1ccc(C(=O)Cl)cc1C(=O)c1ccc(Nc2ccc(Cl)cc2F)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride?
The InChIKey is GEVCDOHZATZMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3FNO2/c1-11-2-3-12(21(24)28)8-16(11)20(27)15-6-5-14(10-17(15)23)26-19-7-4-13(22)9-18(19)25/h2-10,26H,1H3.
What are the key properties of 3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride?
3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride has a molecular weight of 436.70 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride is sourced from PubChem (CID 87352750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).